(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C21H21F3N2O5S — CID 55356993

IUPAC(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N2O5S/c1-14-19(31-18-8-3-2-7-17(18)30-14)20(27)25-9-11-26(12-10-25)32(28,29)16-6-4-5-15(13-16)21(22,23)24/h2-8,13-14,19H,9-12H2,1H3
InChIKeyMSLZUHSFGVCJPE-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.77
Rot. Bonds3

About (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 55356993) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID55356993
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N2O5S/c1-14-19(31-18-8-3-2-7-17(18)30-14)20(27)25-9-11-26(12-10-25)32(28,29)16-6-4-5-15(13-16)21(22,23)24/h2-8,13-14,19H,9-12H2,1H3
InChIKeyMSLZUHSFGVCJPE-UHFFFAOYSA-N
XLogP2.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
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2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
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(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 55356993) is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is CC1Oc2ccccc2OC1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is MSLZUHSFGVCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5S/c1-14-19(31-18-8-3-2-7-17(18)30-14)20(27)25-9-11-26(12-10-25)32(28,29)16-6-4-5-15(13-16)21(22,23)24/h2-8,13-14,19H,9-12H2,1H3.
What are the key properties of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 470.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55356993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).